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BDBM50465655

E3L057309
Internal ID: BDB057309
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB057309/BDB057309.sdf
Basic Properties
Compound ID
E3L057309
Internal ID
BDB057309
Molecular formula
C24H33N5O2
Molecular weight
423.561000
Exact mass
423.263425
XLogP
2.4796
TPSA
87.2200
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
31 / 3
Activity summary
Kd unknown 719.00000000 nM
1 activity record(s) imported
InChIKey
WCJCIRTWGHATEO-WTOYTKOKSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1c1cncc(Cc2ccccc2)n1)C(C)C
Aliases
BDBM50465655 (preferred) (2S)-N-[(2S)-1-[(2R)-2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (source_name) BDBM50465655 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50465655 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465655 Open - 10.1021/acs.jmedchem.8b00810 PMID: 29940121
PubChem CID145992698 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1c1cncc(Cc2ccccc2)n1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057309/BDB057309.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057309/BDB057309.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057309/BDB057309.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057309/BDB057309.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057309/BDB057309.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50465655 Kd 719 nM Moderate DOI: 10.1021/acs.jmedchem.8b00810
PMID: 29940121 		1